(2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide

C32H42ClN5O6S — CID 177147148

IUPAC(2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
SMILESCCC1CC2CC(C)CC(C2)C1NC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)NC)NC(=O)c2scc(C)c2Cl)c1=O
InChIInChI=1S/C32H42ClN5O6S/c1-5-20-13-19-11-17(2)12-21(14-19)27(20)37-25(40)15-38-10-6-7-23(32(38)44)36-29(41)22(8-9-24(39)30(42)34-4)35-31(43)28-26(33)18(3)16-45-28/h6-7,10,16-17,19-22,27H,5,8-9,11-15H2,1-4H3,(H,34,42)(H,35,43)(H,36,41)(H,37,40)/t17?,19?,20?,21?,22-,27?/m0/s1
InChIKeyADLLOQHYXAUCDR-ZNVHFSOISA-N
MW660.24 g/mol
LogP3.67
Rot. Bonds12

About (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide

(2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide (PubChem CID 177147148) has the molecular formula C32H42ClN5O6S and a molecular weight of 660.24 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
PubChem CID177147148
Molecular FormulaC32H42ClN5O6S
Molecular Weight660.24 g/mol
Exact Mass659.25
IUPAC Name(2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
SMILESCCC1CC2CC(C)CC(C2)C1NC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)NC)NC(=O)c2scc(C)c2Cl)c1=O
InChIInChI=1S/C32H42ClN5O6S/c1-5-20-13-19-11-17(2)12-21(14-19)27(20)37-25(40)15-38-10-6-7-23(32(38)44)36-29(41)22(8-9-24(39)30(42)34-4)35-31(43)28-26(33)18(3)16-45-28/h6-7,10,16-17,19-22,27H,5,8-9,11-15H2,1-4H3,(H,34,42)(H,35,43)(H,36,41)(H,37,40)/t17?,19?,20?,21?,22-,27?/m0/s1
InChIKeyADLLOQHYXAUCDR-ZNVHFSOISA-N
XLogP3.67
TPSA155.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.24
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
The IUPAC name of (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide (CID 177147148) is (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide is CCC1CC2CC(C)CC(C2)C1NC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)C(=O)NC)NC(=O)c2scc(C)c2Cl)c1=O.
What is the InChIKey of (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
The InChIKey is ADLLOQHYXAUCDR-ZNVHFSOISA-N. The full InChI is InChI=1S/C32H42ClN5O6S/c1-5-20-13-19-11-17(2)12-21(14-19)27(20)37-25(40)15-38-10-6-7-23(32(38)44)36-29(41)22(8-9-24(39)30(42)34-4)35-31(43)28-26(33)18(3)16-45-28/h6-7,10,16-17,19-22,27H,5,8-9,11-15H2,1-4H3,(H,34,42)(H,35,43)(H,36,41)(H,37,40)/t17?,19?,20?,21?,22-,27?/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
(2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide has a molecular weight of 660.24 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-methylthiophene-2-carbonyl)amino]-N-[1-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 177147148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).